[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C22H23F3O3 — CID 7355445

IUPAC[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23F3O3/c23-22(24,25)18-4-1-14(2-5-18)3-6-20(27)28-13-19(26)21-10-15-7-16(11-21)9-17(8-15)12-21/h1-6,15-17H,7-13H2/b6-3+
InChIKeyBAFVOSGNQAZYMQ-ZZXKWVIFSA-N
MW392.42 g/mol
LogP5.05
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7355445) has the molecular formula C22H23F3O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7355445
Molecular FormulaC22H23F3O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23F3O3/c23-22(24,25)18-4-1-14(2-5-18)3-6-20(27)28-13-19(26)21-10-15-7-16(11-21)9-17(8-15)12-21/h1-6,15-17H,7-13H2/b6-3+
InChIKeyBAFVOSGNQAZYMQ-ZZXKWVIFSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486036
[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
CID 92964577
[2-(1-adamantyl)-2-oxoethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 78489325
[2-(1-adamantyl)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4310072
1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353022
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 6599562
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4801681
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792476
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 2486859

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 7355445) is [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(C(F)(F)F)cc1)OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BAFVOSGNQAZYMQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H23F3O3/c23-22(24,25)18-4-1-14(2-5-18)3-6-20(27)28-13-19(26)21-10-15-7-16(11-21)9-17(8-15)12-21/h1-6,15-17H,7-13H2/b6-3+.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 392.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7355445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).